(2S)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-methylpentanoic acid

• ChemBase编号: 214939
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1)C
• InChI: InChI=1S/C23H31N3O5/c1-3-15(2)20(22(29)30)24-19(27)11-5-4-8-12-25-21(28)18-13-16-9-6-7-10-17(16)14-26(18)23(25)31/h6-7,9-10,15,18,20H,3-5,8,11-14H2,1-2H3,(H,24,27)(H,29,30)/t15?,18-,20-/m0/s1
• InChIKey: KLSJNVIFZZGDER-AKPNPTIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-methylpentanoic acid
• IUPAC传统名: (2S)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164270849
• PubChem CID: 16405599

理论计算性质

• Acid pKa: 4.2686987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4078732
• LogD (pH = 7.4): -0.32378274
• Log P: 2.661789
• 摩尔折射率: 114.142 cm^3
• 极化性: 44.36196 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds